The Substrate Import Mechanism of the Human Serotonin Transporter

Molecular dynamics simulations of the serotonin import process of the human serotonin transporter. <em>Article link: </em>https://doi.org/10.1016/j.bpj.2022.01.024. <em>SeTWT-5HT-stripped.pdb </em>- stripped (no lipids or water) topology file for SERT-5HT trajectories. <em>MSM-SeTWT-5HT-500microstates-100samples.zip</em> contains trajectory files of 100 structures of each microstates (500 total) from the SERT-5HT Markov state model in <em>xtc</em> format. <em>SeTWT-Na-stripped.pdb </em>- stripped (no lipids or water) topology file for SERT-Na (no substrate) trajectories. <em>MSM-SeTWT-Na-600microstates-100samples.zip</em> contains trajectory files of 100 structures of each microstates (600 total) from the SERT-Na Markov state model in <em>xtc</em> format. Trajectories may be viewed in molecular graphics software such as VMD. Residue numbering in the trajectories is offset by 75 from the original SERT sequence.